4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile

C22H32N2S2 — CID 50901663

IUPAC4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCC
InChIInChI=1S/C22H32N2S2/c1-3-5-7-9-11-13-25-21-15-19(17-23)20(18-24)16-22(21)26-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyZDQGSAWJWVFIHS-UHFFFAOYSA-N
MW388.65 g/mol
LogP7.55
Rot. Bonds14

About 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile

4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 50901663) has the molecular formula C22H32N2S2 and a molecular weight of 388.65 g/mol. Its IUPAC name is 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID50901663
Molecular FormulaC22H32N2S2
Molecular Weight388.65 g/mol
Exact Mass388.20
IUPAC Name4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCC
InChIInChI=1S/C22H32N2S2/c1-3-5-7-9-11-13-25-21-15-19(17-23)20(18-24)16-22(21)26-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyZDQGSAWJWVFIHS-UHFFFAOYSA-N
XLogP7.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.65
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile (CID 50901663) is 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile is CCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCC.
What is the InChIKey of 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is ZDQGSAWJWVFIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S2/c1-3-5-7-9-11-13-25-21-15-19(17-23)20(18-24)16-22(21)26-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile?
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 388.65 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 50901663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).